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BioLiP

PDB CCD ID: KI8
Number of entries in BioLiP: 4
Chemical formula: C24 H24 N4 O2 S
InChI: InChI=1S/C24H24N4O2S/c1-17-19-16-22(31-24(19)28(25-17)18-8-4-3-5-9-18)23(29)27-14-12-26(13-15-27)20-10-6-7-11-21(20)30-2/h3-11,16H,12-15H2,1-2H3
InChIKey: BWFNMEVYLTWLDQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01COc1ccccc1N1CCN(CC1)C(=O)c1cc2c(C)nn(c3ccccc3)c2s1
OpenEye OEToolkits 2.0.7Cc1c2cc(sc2n(n1)c3ccccc3)C(=O)N4CCN(CC4)c5ccccc5OC
CACTVS 3.385COc1ccccc1N2CCN(CC2)C(=O)c3sc4n(nc(C)c4c3)c5ccccc5
Name:[4-(2-methoxyphenyl)piperazin-1-yl](3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazol-5-yl)methanone
ZINC: ZINC000002434492
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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